GENERAL INFO

Title: /EZE-GGPP isomer calculations GGPP-Monocycle TS1 IRCr product: GGPP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492364
Program: Gaussian 16 ES64L-G16RevC.01
Author: Torrence, Ian
Formula: C20H37ClN
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1298.96019357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.0098 -6.2499 2.1522 35.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
86.1737 -120.5367 -139.1111 67.0423 6.1572 -2.4549

JOB |

Energies

Energy Value Units
SCF Done: -1298.96019357 Eh
Zero-point correction 0.536183 Eh
Thermal correction to Energy 0.567086 Eh
Thermal correction to Enthalpy 0.568030 Eh
Thermal correction to Gibbs Free Energy 0.463859 Eh
Sum of electronic and zero-point Energies -1298.424010 Eh
Sum of electronic and thermal Energies -1298.393108 Eh
Sum of electronic and thermal Enthalpies -1298.392164 Eh
Sum of electronic and thermal Free Energies -1298.496335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.0098 -6.2499 2.1522 35.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
86.1737 -120.5367 -139.1111 67.0423 6.1572 -2.4549

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